CID 172960963

C120H154Br2F4N8O22Y-2 — CID 172960963

IUPAC—

SMILESC=C.C=C.C[C@@H]1C[C@H]2[C@@H]3CCC4=C/C(=N/OCc5c[c-]cnc5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=C/C(=N/OCc5cncc(Br)c5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.Cc1cncc(CO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](C)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@]23F)c1.NOCc1cncc(Br)c1.[CH3-].[Y]

InChIInChI=1S/C29H37FN2O5.C28H34BrFN2O5.C28H34FN2O5.C24H31FO6.C6H7BrN2O.2C2H4.CH3.Y/c1-17-9-19(14-31-13-17)16-37-32-21-7-8-26(3)20(11-21)5-6-22-23-10-18(2)29(36,25(35)15-33)27(23,4)12-24(34)28(22,26)30;1-16-8-22-21-5-4-18-10-20(32-37-15-17-9-19(29)13-31-12-17)6-7-25(18,2)27(21,30)23(34)11-26(22,3)28(16,36)24(35)14-33;1-17-11-22-21-7-6-19-12-20(31-36-16-18-5-4-10-30-14-18)8-9-25(19,2)27(21,29)23(33)13-26(22,3)28(17,35)24(34)15-32;1-14-8-18-17-5-4-15-9-16(26)6-7-20(15,2)23(17,25)19(27)10-21(18,3)24(14)22(30-13-31-24)11-28-12-29-22;7-6-1-5(4-10-8)2-9-3-6;2*1-2;;/h7-9,11,13-14,18,22-24,33-34,36H,5-6,10,12,15-16H2,1-4H3;6-7,9-10,12-13,16,21-23,33-34,36H,4-5,8,11,14-15H2,1-3H3;5,8-10,12,14,17,21-23,32-33,35H,6-7,11,13,15-16H2,1-3H3;6-7,9,14,17-19,27H,4-5,8,10-13H2,1-3H3;1-3H,4,8H2;2*1-2H2;1H3;/q;;-1;;;;;-1;/b32-21+;32-20+;31-20+;;;;;;/t18-,22+,23+,24+,26+,27+,28+,29+;16-,21+,22+,23+,25+,26+,27+,28+;17-,21+,22+,23+,25+,26+,27+,28+;14-,17+,18+,19+,20+,21+,22?,23+,24-;;;;;/m1111...../s1

InChIKeySPNVAMPLMMAUET-SMYYOWIASA-N

MW2385.29 g/mol

LogP17.09

Rot. Bonds17

About CID 172960963

CID 172960963 (PubChem CID 172960963) has the molecular formula C120H154Br2F4N8O22Y-2 and a molecular weight of 2385.29 g/mol.

Molecular Properties

Compound Name	CID 172960963
PubChem CID	172960963
Molecular Formula	C120H154Br2F4N8O22Y-2
Molecular Weight	2385.29 g/mol
Exact Mass	2381.86
IUPAC Name	—
SMILES	C=C.C=C.C[C@@H]1C[C@H]2[C@@H]3CCC4=C/C(=N/OCc5c[c-]cnc5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=C/C(=N/OCc5cncc(Br)c5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.Cc1cncc(CO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](C)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@]23F)c1.NOCc1cncc(Br)c1.[CH3-].[Y]
InChI	InChI=1S/C29H37FN2O5.C28H34BrFN2O5.C28H34FN2O5.C24H31FO6.C6H7BrN2O.2C2H4.CH3.Y/c1-17-9-19(14-31-13-17)16-37-32-21-7-8-26(3)20(11-21)5-6-22-23-10-18(2)29(36,25(35)15-33)27(23,4)12-24(34)28(22,26)30;1-16-8-22-21-5-4-18-10-20(32-37-15-17-9-19(29)13-31-12-17)6-7-25(18,2)27(21,30)23(34)11-26(22,3)28(16,36)24(35)14-33;1-17-11-22-21-7-6-19-12-20(31-36-16-18-5-4-10-30-14-18)8-9-25(19,2)27(21,29)23(33)13-26(22,3)28(17,35)24(34)15-32;1-14-8-18-17-5-4-15-9-16(26)6-7-20(15,2)23(17,25)19(27)10-21(18,3)24(14)22(30-13-31-24)11-28-12-29-22;7-6-1-5(4-10-8)2-9-3-6;21-2;;/h7-9,11,13-14,18,22-24,33-34,36H,5-6,10,12,15-16H2,1-4H3;6-7,9-10,12-13,16,21-23,33-34,36H,4-5,8,11,14-15H2,1-3H3;5,8-10,12,14,17,21-23,32-33,35H,6-7,11,13,15-16H2,1-3H3;6-7,9,14,17-19,27H,4-5,8,10-13H2,1-3H3;1-3H,4,8H2;21-2H2;1H3;/q;;-1;;;;;-1;/b32-21+;32-20+;31-20+;;;;;;/t18-,22+,23+,24+,26+,27+,28+,29+;16-,21+,22+,23+,25+,26+,27+,28+;17-,21+,22+,23+,25+,26+,27+,28+;14-,17+,18+,19+,20+,21+,22?,23+,24-;;;;;/m1111...../s1
InChIKey	SPNVAMPLMMAUET-SMYYOWIASA-N
XLogP	17.09
TPSA	459.08 Å²
H-Bond Donors	11
H-Bond Acceptors	30
Rotatable Bonds	17
Heavy Atoms	157
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2385.29
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 172960963?

The IUPAC name of CID 172960963 (CID 172960963) is not available.

What is the SMILES notation for CID 172960963?

The canonical SMILES for CID 172960963 is C=C.C=C.C[C@@H]1C[C@H]2[C@@H]3CCC4=C/C(=N/OCc5c[c-]cnc5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=C/C(=N/OCc5cncc(Br)c5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.Cc1cncc(CO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](C)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@]23F)c1.NOCc1cncc(Br)c1.[CH3-].[Y].

What is the InChIKey of CID 172960963?

The InChIKey is SPNVAMPLMMAUET-SMYYOWIASA-N. The full InChI is InChI=1S/C29H37FN2O5.C28H34BrFN2O5.C28H34FN2O5.C24H31FO6.C6H7BrN2O.2C2H4.CH3.Y/c1-17-9-19(14-31-13-17)16-37-32-21-7-8-26(3)20(11-21)5-6-22-23-10-18(2)29(36,25(35)15-33)27(23,4)12-24(34)28(22,26)30;1-16-8-22-21-5-4-18-10-20(32-37-15-17-9-19(29)13-31-12-17)6-7-25(18,2)27(21,30)23(34)11-26(22,3)28(16,36)24(35)14-33;1-17-11-22-21-7-6-19-12-20(31-36-16-18-5-4-10-30-14-18)8-9-25(19,2)27(21,29)23(33)13-26(22,3)28(17,35)24(34)15-32;1-14-8-18-17-5-4-15-9-16(26)6-7-20(15,2)23(17,25)19(27)10-21(18,3)24(14)22(30-13-31-24)11-28-12-29-22;7-6-1-5(4-10-8)2-9-3-6;2*1-2;;/h7-9,11,13-14,18,22-24,33-34,36H,5-6,10,12,15-16H2,1-4H3;6-7,9-10,12-13,16,21-23,33-34,36H,4-5,8,11,14-15H2,1-3H3;5,8-10,12,14,17,21-23,32-33,35H,6-7,11,13,15-16H2,1-3H3;6-7,9,14,17-19,27H,4-5,8,10-13H2,1-3H3;1-3H,4,8H2;2*1-2H2;1H3;/q;;-1;;;;;-1;/b32-21+;32-20+;31-20+;;;;;;/t18-,22+,23+,24+,26+,27+,28+,29+;16-,21+,22+,23+,25+,26+,27+,28+;17-,21+,22+,23+,25+,26+,27+,28+;14-,17+,18+,19+,20+,21+,22?,23+,24-;;;;;/m1111...../s1.

What are the key properties of CID 172960963?

CID 172960963 has a molecular weight of 2385.29 g/mol, XLogP of 17.09, 17 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172960963 is sourced from PubChem (CID 172960963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).